Showing NP-Card for Muraymycin A4 (NP0004309)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:48:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004309 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Muraymycin A4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Muraymycin A4 is found in Streptomyces sp. It was first documented in 2002 (PMID: 12197711). Based on a literature review very few articles have been published on (2S)-2-{N-[(S)-{[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]ethyl]amino}propyl)-C-hydroxycarbonimidoyl]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]-C-hydroxycarbonimidoyl}[(4S)-2-imino-1,3-diazinan-4-yl]methyl]-(C-hydroxycarbonimidoyl)amino}-3-methylbutanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004309 (Muraymycin A4)
Mrv1652307012117523D
172175 0 0 0 0 999 V2000
4.2375 8.7724 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 8.0480 -3.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9410 8.3996 -3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 6.5816 -3.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4158 5.9109 -2.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 4.6546 -2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 4.0361 -3.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 4.0801 -1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 2.7590 -1.1413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7340 2.7714 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 3.9227 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 1.6982 -0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 1.7305 0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1941 1.2982 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 1.1009 2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 1.0943 2.8796 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 0.7104 4.2277 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0661 0.4752 5.0903 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9213 -0.6754 4.7229 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4463 -1.9906 4.7592 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.1892 -2.6504 5.9722 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0685 -2.1855 6.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 -1.3409 6.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 -2.8205 8.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -4.1805 5.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1668 -4.5427 5.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -5.0941 5.3616 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1634 -4.4699 4.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -4.9673 3.6618 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3489 -4.1650 2.5810 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1823 -2.7892 2.5836 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.0691 -6.3946 3.6857 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0031 -7.2818 3.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7850 -6.5465 4.9979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1394 -7.1485 5.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -4.6930 5.6919 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0571 -4.4528 4.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 -5.5047 4.1115 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6020 -5.9025 2.7303 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 -5.4683 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2915 -5.7964 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2330 -6.6043 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0941 -6.9020 -1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -7.0174 1.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5971 -6.6750 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7807 -7.1155 3.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7364 -6.6167 5.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9411 -6.8371 5.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 -6.1306 6.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0891 -6.3015 7.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 1.1943 -0.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7949 1.9351 -1.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 2.8326 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 3.0041 -0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 3.6219 -2.7057 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7824 2.9856 -4.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3312 2.6547 -4.1352 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0540 2.0036 -5.4872 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5468 1.6734 -5.4370 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1865 1.0067 -6.7149 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2857 0.6293 -6.7434 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5759 -0.2867 -5.5822 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0193 -0.7627 -5.5792 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1572 -1.6435 -4.3385 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5026 -2.2271 -4.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6307 -1.2415 -4.0294 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8979 -1.9167 -3.8355 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8309 -1.8515 -4.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 -2.6193 -2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6337 -3.8141 -2.4909 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7951 -2.0293 -1.5522 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 -0.2203 -0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8189 -0.8438 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -1.1657 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 1.8977 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7477 0.4673 -0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1134 -0.2225 -0.0700 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7046 0.4396 1.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 1.6205 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 2.2146 2.6022 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 2.4276 0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0840 6.4010 -4.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8448 5.7321 -3.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5835 6.9349 -5.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 9.8693 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 8.6630 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 8.5015 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 8.4605 -4.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 8.8230 -4.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 9.1869 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 7.5588 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 6.0927 -4.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 6.4244 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 4.5890 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8425 2.3889 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1750 0.7701 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 2.8547 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2065 1.2041 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3433 1.6058 4.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2003 -0.1789 4.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8784 0.5970 6.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 1.3964 4.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8502 -0.5779 5.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2697 -0.4793 3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 -2.1668 3.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 -2.4571 6.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 -3.2515 8.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 -4.4285 6.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -5.1164 6.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -4.9451 3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -4.6320 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4111 -4.0903 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -2.9191 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 -2.4142 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 -6.5396 2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 -8.0127 4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6465 -7.1663 4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -6.7308 5.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2019 -4.1532 6.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9045 -5.1365 4.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2681 -4.8398 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 -5.4272 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 -7.6295 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 -7.6128 4.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8712 -6.3222 6.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 -6.7406 5.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 -6.7688 7.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4298 1.5288 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1692 3.9504 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 4.6210 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4310 2.0860 -4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 3.7329 -4.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 3.5880 -4.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 1.9974 -3.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2419 2.6948 -6.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6536 1.0999 -5.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0237 2.5784 -5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 0.9997 -4.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 1.6837 -7.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 0.1475 -6.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9079 1.5569 -6.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 0.1029 -7.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 0.3162 -4.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -1.1418 -5.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1866 -1.3676 -6.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 0.0890 -5.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -2.4196 -4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -0.9840 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -2.8438 -3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7115 -2.8841 -5.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4859 -0.5739 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 -0.5810 -4.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8995 -0.9513 -5.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 -4.3857 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2725 -1.6156 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8335 -2.0172 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 -0.3059 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -1.7316 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 -1.2549 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 -0.1503 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -0.9829 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -1.2098 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 -2.2167 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 1.9479 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.0332 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 0.2146 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7251 -0.0487 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 -1.2853 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2086 1.6768 3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4358 3.1910 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 3.3212 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3183 7.6423 -5.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
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25 36 1 0 0 0 0
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37 38 1 0 0 0 0
38 39 1 0 0 0 0
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42 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
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67 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
51 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
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4 82 1 0 0 0 0
82 83 2 0 0 0 0
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34 27 1 0 0 0 0
49 36 1 0 0 0 0
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45 39 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 6 0 0 0
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3 91 1 0 0 0 0
4 92 1 6 0 0 0
5 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 6 0 0 0
12 96 1 0 0 0 0
13 97 1 1 0 0 0
16 98 1 0 0 0 0
17 99 1 0 0 0 0
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18102 1 0 0 0 0
19103 1 0 0 0 0
19104 1 0 0 0 0
20105 1 0 0 0 0
21106 1 1 0 0 0
24107 1 0 0 0 0
25108 1 1 0 0 0
27109 1 1 0 0 0
29110 1 6 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
32115 1 6 0 0 0
33116 1 0 0 0 0
34117 1 6 0 0 0
35118 1 0 0 0 0
36119 1 1 0 0 0
38120 1 6 0 0 0
40121 1 0 0 0 0
41122 1 0 0 0 0
44123 1 0 0 0 0
47124 1 6 0 0 0
48125 1 0 0 0 0
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50127 1 0 0 0 0
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65150 1 0 0 0 0
66151 1 0 0 0 0
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68153 1 0 0 0 0
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84172 1 0 0 0 0
M END
3D MOL for NP0004309 (Muraymycin A4)
RDKit 3D
172175 0 0 0 0 0 0 0 0999 V2000
4.2375 8.7724 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 8.0480 -3.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9410 8.3996 -3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 6.5816 -3.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4158 5.9109 -2.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 4.6546 -2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 4.0361 -3.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 4.0801 -1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 2.7590 -1.1413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7340 2.7714 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 3.9227 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 1.6982 -0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 1.7305 0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1941 1.2982 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 1.1009 2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 1.0943 2.8796 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 0.7104 4.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 0.4752 5.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 -0.6754 4.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4463 -1.9906 4.7592 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1892 -2.6504 5.9722 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0685 -2.1855 6.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 -1.3409 6.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 -2.8205 8.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -4.1805 5.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1668 -4.5427 5.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -5.0941 5.3616 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1634 -4.4699 4.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -4.9673 3.6618 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004309 (Muraymycin A4)
Mrv1652307012117523D
172175 0 0 0 0 999 V2000
4.2375 8.7724 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 8.0480 -3.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9410 8.3996 -3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 6.5816 -3.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4158 5.9109 -2.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 4.6546 -2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 4.0361 -3.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 4.0801 -1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 2.7590 -1.1413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7340 2.7714 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 3.9227 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.0111 1.1009 2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 1.0943 2.8796 N 0 0 0 0 0 0 0 0 0 0 0 0
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7.0959 -2.6193 -2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0754 1.8977 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.1719 9.8693 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2982 8.5015 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 8.4605 -4.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 8.8230 -4.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 9.1869 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 7.5588 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 6.0927 -4.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8676 4.5890 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.2003 -0.1789 4.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.2697 -0.4793 3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 -2.1668 3.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1749 -2.4571 6.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 -3.2515 8.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8782 -4.4285 6.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9246 -5.1164 6.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -4.9451 3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -4.6320 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4111 -4.0903 2.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -2.9191 2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1375 -2.4142 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8036 -6.5396 2.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8505 -8.0127 4.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6465 -7.1663 4.8775 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 -6.7308 5.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2019 -4.1532 6.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9045 -5.1365 4.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2681 -4.8398 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9988 -5.4272 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6202 -7.6295 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4916 -7.6128 4.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8712 -6.3222 6.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7553 -6.7406 5.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3715 -6.7688 7.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4298 1.5288 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1692 3.9504 -2.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 4.6210 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4310 2.0860 -4.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 3.7329 -4.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 3.5880 -4.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0177 1.9974 -3.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2419 2.6948 -6.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6536 1.0999 -5.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0237 2.5784 -5.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4694 0.9997 -4.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3437 1.6837 -7.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 0.1475 -6.8685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9079 1.5569 -6.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 0.1029 -7.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3921 0.3162 -4.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -1.1418 -5.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1866 -1.3676 -6.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 0.0890 -5.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -2.4196 -4.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8784 -0.9840 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -2.8438 -3.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7115 -2.8841 -5.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4859 -0.5739 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 -0.5810 -4.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8995 -0.9513 -5.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7409 -4.3857 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2725 -1.6156 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8335 -2.0172 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 -0.3059 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3269 -1.7316 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9519 -1.2549 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 -0.1503 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -0.9829 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -1.2098 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9695 -2.2167 0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9754 1.9479 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -0.0332 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 0.2146 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7251 -0.0487 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 -1.2853 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2086 1.6768 3.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4358 3.1910 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 3.3212 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3183 7.6423 -5.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
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21 25 1 0 0 0 0
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42 43 2 0 0 0 0
42 44 1 0 0 0 0
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45 46 2 0 0 0 0
38 47 1 0 0 0 0
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47 49 1 0 0 0 0
49 50 1 0 0 0 0
13 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
67 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
51 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
9 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
78 79 2 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
4 82 1 0 0 0 0
82 83 2 0 0 0 0
82 84 1 0 0 0 0
34 27 1 0 0 0 0
49 36 1 0 0 0 0
81 75 1 0 0 0 0
45 39 1 0 0 0 0
1 85 1 0 0 0 0
1 86 1 0 0 0 0
1 87 1 0 0 0 0
2 88 1 6 0 0 0
3 89 1 0 0 0 0
3 90 1 0 0 0 0
3 91 1 0 0 0 0
4 92 1 6 0 0 0
5 93 1 0 0 0 0
8 94 1 0 0 0 0
9 95 1 6 0 0 0
12 96 1 0 0 0 0
13 97 1 1 0 0 0
16 98 1 0 0 0 0
17 99 1 0 0 0 0
17100 1 0 0 0 0
18101 1 0 0 0 0
18102 1 0 0 0 0
19103 1 0 0 0 0
19104 1 0 0 0 0
20105 1 0 0 0 0
21106 1 1 0 0 0
24107 1 0 0 0 0
25108 1 1 0 0 0
27109 1 1 0 0 0
29110 1 6 0 0 0
30111 1 0 0 0 0
30112 1 0 0 0 0
31113 1 0 0 0 0
31114 1 0 0 0 0
32115 1 6 0 0 0
33116 1 0 0 0 0
34117 1 6 0 0 0
35118 1 0 0 0 0
36119 1 1 0 0 0
38120 1 6 0 0 0
40121 1 0 0 0 0
41122 1 0 0 0 0
44123 1 0 0 0 0
47124 1 6 0 0 0
48125 1 0 0 0 0
49126 1 1 0 0 0
50127 1 0 0 0 0
51128 1 1 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
56131 1 0 0 0 0
56132 1 0 0 0 0
57133 1 0 0 0 0
57134 1 0 0 0 0
58135 1 0 0 0 0
58136 1 0 0 0 0
59137 1 0 0 0 0
59138 1 0 0 0 0
60139 1 0 0 0 0
60140 1 0 0 0 0
61141 1 0 0 0 0
61142 1 0 0 0 0
62143 1 0 0 0 0
62144 1 0 0 0 0
63145 1 0 0 0 0
63146 1 0 0 0 0
64147 1 0 0 0 0
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65149 1 0 0 0 0
65150 1 0 0 0 0
66151 1 0 0 0 0
66152 1 0 0 0 0
68153 1 0 0 0 0
70154 1 0 0 0 0
71155 1 0 0 0 0
71156 1 0 0 0 0
72157 1 6 0 0 0
73158 1 0 0 0 0
73159 1 0 0 0 0
73160 1 0 0 0 0
74161 1 0 0 0 0
74162 1 0 0 0 0
74163 1 0 0 0 0
75164 1 6 0 0 0
76165 1 0 0 0 0
76166 1 0 0 0 0
77167 1 0 0 0 0
77168 1 0 0 0 0
80169 1 0 0 0 0
80170 1 0 0 0 0
81171 1 0 0 0 0
84172 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004309
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]([H])([C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]([H])(C(=O)O[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C51H88N14O19/c1-25(2)31(45(74)75)62-50(78)63-32(27-17-21-58-49(55)59-27)43(73)61-33(39(26(3)4)82-30(67)16-13-11-9-7-5-6-8-10-12-14-22-65(80)48(53)54)42(72)57-20-15-19-56-34(46(76)77)40(84-47-38(71)35(68)28(24-52)81-47)41-36(69)37(70)44(83-41)64-23-18-29(66)60-51(64)79/h18,23,25-28,31-41,44,47,56,68-71,80H,5-17,19-22,24,52H2,1-4H3,(H3,53,54)(H,57,72)(H,61,73)(H,74,75)(H,76,77)(H3,55,58,59)(H,60,66,79)(H2,62,63,78)/t27-,28+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41-,44+,47-/m0/s1
> <INCHI_KEY>
BOSNQDREPLRAKI-ICPQWDPRSA-N
> <FORMULA>
C51H88N14O19
> <MOLECULAR_WEIGHT>
1201.344
> <EXACT_MASS>
1200.63501667
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
172
> <JCHEM_AVERAGE_POLARIZABILITY>
122.19846225633168
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <ALOGPS_LOGP>
-0.81
> <JCHEM_LOGP>
-7.101285643331159
> <ALOGPS_LOGS>
-3.79
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
3.3059830029305677
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.337355044965224
> <JCHEM_PKA_STRONGEST_BASIC>
10.69468044533346
> <JCHEM_POLAR_SURFACE_AREA>
520.05
> <JCHEM_REFRACTIVITY>
300.67580000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.96e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004309 (Muraymycin A4)
RDKit 3D
172175 0 0 0 0 0 0 0 0999 V2000
4.2375 8.7724 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 8.0480 -3.9111 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9410 8.3996 -3.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6621 6.5816 -3.9420 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4158 5.9109 -2.6883 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8113 4.6546 -2.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 4.0361 -3.5688 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 4.0801 -1.2591 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0115 2.7590 -1.1413 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7340 2.7714 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 3.9227 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1253 1.6982 -0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3619 1.7305 0.5294 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1941 1.2982 1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0111 1.1009 2.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2210 1.0943 2.8796 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8660 0.7104 4.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 0.4752 5.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 -0.6754 4.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4463 -1.9906 4.7592 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1892 -2.6504 5.9722 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0685 -2.1855 6.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2299 -1.3409 6.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9427 -2.8205 8.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1104 -4.1805 5.8784 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1668 -4.5427 5.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -5.0941 5.3616 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1634 -4.4699 4.9277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -4.9673 3.6618 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3489 -4.1650 2.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 -2.7892 2.5836 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0691 -6.3946 3.6857 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0031 -7.2818 3.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7850 -6.5465 4.9979 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1394 -7.1485 5.8813 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -4.6930 5.6919 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0571 -4.4528 4.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 -5.5047 4.1115 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6020 -5.9025 2.7303 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4442 -5.4683 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2915 -5.7964 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2330 -6.6043 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0941 -6.9020 -1.1512 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -7.0174 1.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5971 -6.6750 2.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7807 -7.1155 3.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7364 -6.6167 5.0881 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9411 -6.8371 5.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6650 -6.1306 6.0250 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0891 -6.3015 7.3539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 1.1943 -0.0699 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7949 1.9351 -1.3036 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8014 2.8326 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 3.0041 -0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0858 3.6219 -2.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7824 2.9856 -4.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3312 2.6547 -4.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 2.0036 -5.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 1.6734 -5.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 1.0067 -6.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 0.6293 -6.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5759 -0.2867 -5.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 -0.7627 -5.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 -1.6435 -4.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5026 -2.2271 -4.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6307 -1.2415 -4.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8979 -1.9167 -3.8355 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8309 -1.8515 -4.7915 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0959 -2.6193 -2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6337 -3.8141 -2.4909 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7951 -2.0293 -1.5522 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7564 -0.2203 -0.3821 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8189 -0.8438 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 -1.1657 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0754 1.8977 -0.5242 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7477 0.4673 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1134 -0.2225 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 0.4396 1.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4685 1.6205 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 2.2146 2.6022 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 2.4276 0.7629 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0840 6.4010 -4.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8448 5.7321 -3.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5835 6.9349 -5.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 9.8693 -3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 8.6630 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2982 8.5015 -2.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 8.4605 -4.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4735 8.8230 -4.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 9.1869 -2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 7.5588 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 6.0927 -4.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 6.4244 -1.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 4.5890 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8425 2.3889 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1750 0.7701 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 2.8547 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004309 (Muraymycin A4)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 4.237 8.772 -2.887 0.00 0.00 C+0 HETATM 2 C UNK 0 3.380 8.048 -3.911 0.00 0.00 C+0 HETATM 3 C UNK 0 1.941 8.400 -3.699 0.00 0.00 C+0 HETATM 4 C UNK 0 3.662 6.582 -3.942 0.00 0.00 C+0 HETATM 5 N UNK 0 3.416 5.911 -2.688 0.00 0.00 N+0 HETATM 6 C UNK 0 2.811 4.655 -2.524 0.00 0.00 C+0 HETATM 7 O UNK 0 2.451 4.036 -3.569 0.00 0.00 O+0 HETATM 8 N UNK 0 2.602 4.080 -1.259 0.00 0.00 N+0 HETATM 9 C UNK 0 2.011 2.759 -1.141 0.00 0.00 C+0 HETATM 10 C UNK 0 0.734 2.771 -0.438 0.00 0.00 C+0 HETATM 11 O UNK 0 0.344 3.923 -0.011 0.00 0.00 O+0 HETATM 12 N UNK 0 -0.125 1.698 -0.165 0.00 0.00 N+0 HETATM 13 C UNK 0 -1.362 1.730 0.529 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.194 1.298 1.963 0.00 0.00 C+0 HETATM 15 O UNK 0 0.011 1.101 2.381 0.00 0.00 O+0 HETATM 16 N UNK 0 -2.221 1.094 2.880 0.00 0.00 N+0 HETATM 17 C UNK 0 -1.866 0.710 4.228 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.066 0.475 5.090 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.921 -0.675 4.723 0.00 0.00 C+0 HETATM 20 N UNK 0 -3.446 -1.991 4.759 0.00 0.00 N+0 HETATM 21 C UNK 0 -3.189 -2.650 5.972 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.068 -2.186 6.789 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.230 -1.341 6.553 0.00 0.00 O+0 HETATM 24 O UNK 0 -1.943 -2.821 8.062 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.110 -4.181 5.878 0.00 0.00 C+0 HETATM 26 O UNK 0 -2.167 -4.543 5.041 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.997 -5.094 5.362 0.00 0.00 C+0 HETATM 28 O UNK 0 0.163 -4.470 4.928 0.00 0.00 O+0 HETATM 29 C UNK 0 0.357 -4.967 3.662 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.349 -4.165 2.581 0.00 0.00 C+0 HETATM 31 N UNK 0 0.182 -2.789 2.584 0.00 0.00 N+0 HETATM 32 C UNK 0 -0.069 -6.395 3.686 0.00 0.00 C+0 HETATM 33 O UNK 0 1.003 -7.282 3.566 0.00 0.00 O+0 HETATM 34 C UNK 0 -0.785 -6.547 4.998 0.00 0.00 C+0 HETATM 35 O UNK 0 0.139 -7.149 5.881 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.514 -4.693 5.692 0.00 0.00 C+0 HETATM 37 O UNK 0 -5.057 -4.453 4.495 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.835 -5.505 4.112 0.00 0.00 C+0 HETATM 39 N UNK 0 -5.602 -5.902 2.730 0.00 0.00 N+0 HETATM 40 C UNK 0 -6.444 -5.468 1.762 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.292 -5.796 0.432 0.00 0.00 C+0 HETATM 42 C UNK 0 -5.233 -6.604 0.064 0.00 0.00 C+0 HETATM 43 O UNK 0 -5.094 -6.902 -1.151 0.00 0.00 O+0 HETATM 44 N UNK 0 -4.420 -7.017 1.039 0.00 0.00 N+0 HETATM 45 C UNK 0 -4.597 -6.675 2.350 0.00 0.00 C+0 HETATM 46 O UNK 0 -3.781 -7.115 3.172 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.736 -6.617 5.088 0.00 0.00 C+0 HETATM 48 O UNK 0 -6.941 -6.837 5.795 0.00 0.00 O+0 HETATM 49 C UNK 0 -4.665 -6.131 6.025 0.00 0.00 C+0 HETATM 50 O UNK 0 -5.089 -6.301 7.354 0.00 0.00 O+0 HETATM 51 C UNK 0 -2.579 1.194 -0.070 0.00 0.00 C+0 HETATM 52 O UNK 0 -2.795 1.935 -1.304 0.00 0.00 O+0 HETATM 53 C UNK 0 -3.801 2.833 -1.496 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.586 3.004 -0.498 0.00 0.00 O+0 HETATM 55 C UNK 0 -4.086 3.622 -2.706 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.782 2.986 -4.013 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.331 2.655 -4.135 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.054 2.004 -5.487 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.547 1.673 -5.437 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.187 1.007 -6.715 0.00 0.00 C+0 HETATM 61 C UNK 0 1.286 0.629 -6.743 0.00 0.00 C+0 HETATM 62 C UNK 0 1.576 -0.287 -5.582 0.00 0.00 C+0 HETATM 63 C UNK 0 3.019 -0.763 -5.579 0.00 0.00 C+0 HETATM 64 C UNK 0 3.157 -1.644 -4.338 0.00 0.00 C+0 HETATM 65 C UNK 0 4.503 -2.227 -4.156 0.00 0.00 C+0 HETATM 66 C UNK 0 5.631 -1.242 -4.029 0.00 0.00 C+0 HETATM 67 N UNK 0 6.898 -1.917 -3.836 0.00 0.00 N+0 HETATM 68 O UNK 0 7.831 -1.851 -4.792 0.00 0.00 O+0 HETATM 69 C UNK 0 7.096 -2.619 -2.629 0.00 0.00 C+0 HETATM 70 N UNK 0 6.634 -3.814 -2.491 0.00 0.00 N+0 HETATM 71 N UNK 0 7.795 -2.029 -1.552 0.00 0.00 N+0 HETATM 72 C UNK 0 -2.756 -0.220 -0.382 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.819 -0.844 -1.365 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.844 -1.166 0.807 0.00 0.00 C+0 HETATM 75 C UNK 0 3.075 1.898 -0.524 0.00 0.00 C+0 HETATM 76 C UNK 0 2.748 0.467 -0.310 0.00 0.00 C+0 HETATM 77 C UNK 0 4.113 -0.223 -0.070 0.00 0.00 C+0 HETATM 78 N UNK 0 4.705 0.440 1.062 0.00 0.00 N+0 HETATM 79 C UNK 0 4.468 1.621 1.470 0.00 0.00 C+0 HETATM 80 N UNK 0 5.091 2.215 2.602 0.00 0.00 N+0 HETATM 81 N UNK 0 3.511 2.428 0.763 0.00 0.00 N+0 HETATM 82 C UNK 0 5.084 6.401 -4.365 0.00 0.00 C+0 HETATM 83 O UNK 0 5.845 5.732 -3.623 0.00 0.00 O+0 HETATM 84 O UNK 0 5.583 6.935 -5.527 0.00 0.00 O+0 HETATM 85 H UNK 0 4.172 9.869 -3.126 0.00 0.00 H+0 HETATM 86 H UNK 0 3.874 8.663 -1.850 0.00 0.00 H+0 HETATM 87 H UNK 0 5.298 8.502 -2.974 0.00 0.00 H+0 HETATM 88 H UNK 0 3.709 8.460 -4.909 0.00 0.00 H+0 HETATM 89 H UNK 0 1.474 8.823 -4.615 0.00 0.00 H+0 HETATM 90 H UNK 0 1.847 9.187 -2.907 0.00 0.00 H+0 HETATM 91 H UNK 0 1.304 7.559 -3.336 0.00 0.00 H+0 HETATM 92 H UNK 0 3.047 6.093 -4.717 0.00 0.00 H+0 HETATM 93 H UNK 0 3.718 6.424 -1.800 0.00 0.00 H+0 HETATM 94 H UNK 0 2.868 4.589 -0.405 0.00 0.00 H+0 HETATM 95 H UNK 0 1.843 2.389 -2.173 0.00 0.00 H+0 HETATM 96 H UNK 0 0.175 0.770 -0.517 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.569 2.855 0.675 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.207 1.204 2.628 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.343 1.606 4.663 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.200 -0.179 4.211 0.00 0.00 H+0 HETATM 101 H UNK 0 -2.878 0.597 6.179 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.746 1.396 4.822 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.850 -0.578 5.391 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.270 -0.479 3.659 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.777 -2.167 3.985 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.175 -2.457 6.603 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.070 -3.252 8.323 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.878 -4.428 6.980 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.925 -5.116 6.487 0.00 0.00 H+0 HETATM 110 H UNK 0 1.486 -4.945 3.427 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.193 -4.632 1.600 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.411 -4.090 2.856 0.00 0.00 H+0 HETATM 113 H UNK 0 1.221 -2.919 2.779 0.00 0.00 H+0 HETATM 114 H UNK 0 0.138 -2.414 1.595 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.804 -6.540 2.854 0.00 0.00 H+0 HETATM 116 H UNK 0 0.851 -8.013 4.190 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.647 -7.166 4.878 0.00 0.00 H+0 HETATM 118 H UNK 0 1.016 -6.731 5.861 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.202 -4.153 6.448 0.00 0.00 H+0 HETATM 120 H UNK 0 -6.904 -5.136 4.161 0.00 0.00 H+0 HETATM 121 H UNK 0 -7.268 -4.840 2.047 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.999 -5.427 -0.330 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.620 -7.630 0.765 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.492 -7.613 4.656 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.871 -6.322 6.632 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.755 -6.741 5.846 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.372 -6.769 7.829 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.430 1.529 0.581 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.169 3.950 -2.653 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.539 4.621 -2.659 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.431 2.086 -4.137 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.082 3.733 -4.801 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.699 3.588 -4.133 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.018 1.997 -3.328 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.242 2.695 -6.328 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.654 1.100 -5.641 0.00 0.00 H+0 HETATM 137 H UNK 0 0.024 2.578 -5.181 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.469 1.000 -4.551 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.344 1.684 -7.585 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.841 0.148 -6.869 0.00 0.00 H+0 HETATM 141 H UNK 0 1.908 1.557 -6.607 0.00 0.00 H+0 HETATM 142 H UNK 0 1.575 0.103 -7.661 0.00 0.00 H+0 HETATM 143 H UNK 0 1.392 0.316 -4.648 0.00 0.00 H+0 HETATM 144 H UNK 0 0.888 -1.142 -5.552 0.00 0.00 H+0 HETATM 145 H UNK 0 3.187 -1.368 -6.502 0.00 0.00 H+0 HETATM 146 H UNK 0 3.705 0.089 -5.572 0.00 0.00 H+0 HETATM 147 H UNK 0 2.354 -2.420 -4.454 0.00 0.00 H+0 HETATM 148 H UNK 0 2.878 -0.984 -3.481 0.00 0.00 H+0 HETATM 149 H UNK 0 4.479 -2.844 -3.223 0.00 0.00 H+0 HETATM 150 H UNK 0 4.712 -2.884 -5.041 0.00 0.00 H+0 HETATM 151 H UNK 0 5.486 -0.574 -3.180 0.00 0.00 H+0 HETATM 152 H UNK 0 5.696 -0.581 -4.938 0.00 0.00 H+0 HETATM 153 H UNK 0 7.899 -0.951 -5.229 0.00 0.00 H+0 HETATM 154 H UNK 0 6.741 -4.386 -1.639 0.00 0.00 H+0 HETATM 155 H UNK 0 7.272 -1.616 -0.754 0.00 0.00 H+0 HETATM 156 H UNK 0 8.834 -2.017 -1.563 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.780 -0.306 -0.868 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.327 -1.732 -1.796 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.952 -1.255 -0.809 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.434 -0.150 -2.118 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.756 -0.983 1.381 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.905 -1.210 1.370 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.970 -2.217 0.401 0.00 0.00 H+0 HETATM 164 H UNK 0 3.975 1.948 -1.194 0.00 0.00 H+0 HETATM 165 H UNK 0 2.254 -0.033 -1.184 0.00 0.00 H+0 HETATM 166 H UNK 0 2.173 0.215 0.580 0.00 0.00 H+0 HETATM 167 H UNK 0 4.725 -0.049 -0.989 0.00 0.00 H+0 HETATM 168 H UNK 0 3.976 -1.285 0.182 0.00 0.00 H+0 HETATM 169 H UNK 0 5.209 1.677 3.478 0.00 0.00 H+0 HETATM 170 H UNK 0 5.436 3.191 2.568 0.00 0.00 H+0 HETATM 171 H UNK 0 3.151 3.321 1.137 0.00 0.00 H+0 HETATM 172 H UNK 0 6.318 7.642 -5.451 0.00 0.00 H+0 CONECT 1 2 85 86 87 CONECT 2 1 3 4 88 CONECT 3 2 89 90 91 CONECT 4 2 5 82 92 CONECT 5 4 6 93 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 94 CONECT 9 8 10 75 95 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 96 CONECT 13 12 14 51 97 CONECT 14 13 15 16 CONECT 15 14 CONECT 16 14 17 98 CONECT 17 16 18 99 100 CONECT 18 17 19 101 102 CONECT 19 18 20 103 104 CONECT 20 19 21 105 CONECT 21 20 22 25 106 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 107 CONECT 25 21 26 36 108 CONECT 26 25 27 CONECT 27 26 28 34 109 CONECT 28 27 29 CONECT 29 28 30 32 110 CONECT 30 29 31 111 112 CONECT 31 30 113 114 CONECT 32 29 33 34 115 CONECT 33 32 116 CONECT 34 32 35 27 117 CONECT 35 34 118 CONECT 36 25 37 49 119 CONECT 37 36 38 CONECT 38 37 39 47 120 CONECT 39 38 40 45 CONECT 40 39 41 121 CONECT 41 40 42 122 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 123 CONECT 45 44 46 39 CONECT 46 45 CONECT 47 38 48 49 124 CONECT 48 47 125 CONECT 49 47 50 36 126 CONECT 50 49 127 CONECT 51 13 52 72 128 CONECT 52 51 53 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 129 130 CONECT 56 55 57 131 132 CONECT 57 56 58 133 134 CONECT 58 57 59 135 136 CONECT 59 58 60 137 138 CONECT 60 59 61 139 140 CONECT 61 60 62 141 142 CONECT 62 61 63 143 144 CONECT 63 62 64 145 146 CONECT 64 63 65 147 148 CONECT 65 64 66 149 150 CONECT 66 65 67 151 152 CONECT 67 66 68 69 CONECT 68 67 153 CONECT 69 67 70 71 CONECT 70 69 154 CONECT 71 69 155 156 CONECT 72 51 73 74 157 CONECT 73 72 158 159 160 CONECT 74 72 161 162 163 CONECT 75 9 76 81 164 CONECT 76 75 77 165 166 CONECT 77 76 78 167 168 CONECT 78 77 79 CONECT 79 78 80 81 CONECT 80 79 169 170 CONECT 81 79 75 171 CONECT 82 4 83 84 CONECT 83 82 CONECT 84 82 172 CONECT 85 1 CONECT 86 1 CONECT 87 1 CONECT 88 2 CONECT 89 3 CONECT 90 3 CONECT 91 3 CONECT 92 4 CONECT 93 5 CONECT 94 8 CONECT 95 9 CONECT 96 12 CONECT 97 13 CONECT 98 16 CONECT 99 17 CONECT 100 17 CONECT 101 18 CONECT 102 18 CONECT 103 19 CONECT 104 19 CONECT 105 20 CONECT 106 21 CONECT 107 24 CONECT 108 25 CONECT 109 27 CONECT 110 29 CONECT 111 30 CONECT 112 30 CONECT 113 31 CONECT 114 31 CONECT 115 32 CONECT 116 33 CONECT 117 34 CONECT 118 35 CONECT 119 36 CONECT 120 38 CONECT 121 40 CONECT 122 41 CONECT 123 44 CONECT 124 47 CONECT 125 48 CONECT 126 49 CONECT 127 50 CONECT 128 51 CONECT 129 55 CONECT 130 55 CONECT 131 56 CONECT 132 56 CONECT 133 57 CONECT 134 57 CONECT 135 58 CONECT 136 58 CONECT 137 59 CONECT 138 59 CONECT 139 60 CONECT 140 60 CONECT 141 61 CONECT 142 61 CONECT 143 62 CONECT 144 62 CONECT 145 63 CONECT 146 63 CONECT 147 64 CONECT 148 64 CONECT 149 65 CONECT 150 65 CONECT 151 66 CONECT 152 66 CONECT 153 68 CONECT 154 70 CONECT 155 71 CONECT 156 71 CONECT 157 72 CONECT 158 73 CONECT 159 73 CONECT 160 73 CONECT 161 74 CONECT 162 74 CONECT 163 74 CONECT 164 75 CONECT 165 76 CONECT 166 76 CONECT 167 77 CONECT 168 77 CONECT 169 80 CONECT 170 80 CONECT 171 81 CONECT 172 84 MASTER 0 0 0 0 0 0 0 0 172 0 350 0 END SMILES for NP0004309 (Muraymycin A4)[H]ON(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)O[C@]([H])([C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)N([H])[C@]([H])(C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=NC([H])([H])C1([H])[H])N([H])[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])N([H])[C@]([H])(C(=O)O[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])N([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C([H])C(=O)N([H])C2=O)[C@]([H])(O[H])[C@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004309 (Muraymycin A4)InChI=1S/C51H88N14O19/c1-25(2)31(45(74)75)62-50(78)63-32(27-17-21-58-49(55)59-27)43(73)61-33(39(26(3)4)82-30(67)16-13-11-9-7-5-6-8-10-12-14-22-65(80)48(53)54)42(72)57-20-15-19-56-34(46(76)77)40(84-47-38(71)35(68)28(24-52)81-47)41-36(69)37(70)44(83-41)64-23-18-29(66)60-51(64)79/h18,23,25-28,31-41,44,47,56,68-71,80H,5-17,19-22,24,52H2,1-4H3,(H3,53,54)(H,57,72)(H,61,73)(H,74,75)(H,76,77)(H3,55,58,59)(H,60,66,79)(H2,62,63,78)/t27-,28+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41-,44+,47-/m0/s1 3D Structure for NP0004309 (Muraymycin A4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C51H88N14O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1201.3440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1200.63502 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-2-({[(S)-[(4S)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]({[(1S,2S)-1-[(3-{[(1S,2S)-2-{[(2S,3R,4S,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy}-1-carboxy-2-[(2S,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl]amino}propyl)carbamoyl]-2-{[13-(N-hydroxycarbamimidamido)tridecanoyl]oxy}-3-methylbutyl]carbamoyl})methyl]carbamoyl}amino)-3-methylbutanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)[C@H](OC(=O)CCCCCCCCCCCCN(O)C(N)=N)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](C(C)C)C(O)=O)[C@@H]1CCN=C(N)N1)C(=O)NCCCN[C@@H]([C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H88N14O19/c1-25(2)31(45(74)75)62-50(78)63-32(27-17-21-58-49(55)59-27)43(73)61-33(39(26(3)4)82-30(67)16-13-11-9-7-5-6-8-10-12-14-22-65(80)48(53)54)42(72)57-20-15-19-56-34(46(76)77)40(84-47-38(71)35(68)28(24-52)81-47)41-36(69)37(70)44(83-41)64-23-18-29(66)60-51(64)79/h18,23,25-28,31-41,44,47,56,68-71,80H,5-17,19-22,24,52H2,1-4H3,(H3,53,54)(H,57,72)(H,61,73)(H,74,75)(H,76,77)(H3,55,58,59)(H,60,66,79)(H2,62,63,78)/t27-,28+,31-,32-,33-,34-,35+,36-,37+,38+,39-,40-,41-,44+,47-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BOSNQDREPLRAKI-ICPQWDPRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA018002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 34500889 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101959894 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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